2-({2-[1-(propane-2-sulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 665173
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)Cc2ncccc2)CCC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C17H24N4O2S/c1-14(2)24(22,23)21-10-5-6-15(12-21)17-19-9-11-20(17)13-16-7-3-4-8-18-16/h3-4,7-9,11,14-15H,5-6,10,12-13H2,1-2H3
• InChIKey: IZTZODOXHAKURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(propane-2-sulfonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[1-(propane-2-sulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 2-({2-[1-(isopropylsulfonyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49223697
• LogD (pH = 7.4): 1.2047207
• Log P: 1.232017
• Molar Refractivity: 93.1432 cm^3
• Polarizability: 36.9245 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -1.45
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4